8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

C15H13N3O2S — CID 3236202

IUPAC8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCOc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1
InChIInChI=1S/C15H13N3O2S/c1-20-11-5-3-10(4-6-11)13-12(9-16)14(19)18-7-2-8-21-15(18)17-13/h3-6H,2,7-8H2,1H3
InChIKeyOMSOQKOICUVLSK-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.29
Rot. Bonds2

About 8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 3236202) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID3236202
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCOc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1
InChIInChI=1S/C15H13N3O2S/c1-20-11-5-3-10(4-6-11)13-12(9-16)14(19)18-7-2-8-21-15(18)17-13/h3-6H,2,7-8H2,1H3
InChIKeyOMSOQKOICUVLSK-UHFFFAOYSA-N
XLogP2.29
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of 8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 3236202) is 8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.
What is the SMILES notation for 8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for 8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is COc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is OMSOQKOICUVLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-20-11-5-3-10(4-6-11)13-12(9-16)14(19)18-7-2-8-21-15(18)17-13/h3-6H,2,7-8H2,1H3.
What are the key properties of 8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 299.36 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 3236202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).